logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC06017843

 MMsINC code: MMs02517235
Type: Neutral
Formula: C15H17NO3
SMILES:   O1C2C3C(NCc4c3c1c(OC)cc4)C=CC2OC
InChI:   InChI=1/C15H17NO3/c1-17-10-5-3-8-7-16-9-4-6-11(18-2)15-13(9)12(8)14(10)19-15/h3-6,9,11,13,15-16H,7H2,1-2H3/t9-,11-,13+,15-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=104.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.23071  SlogP: 1.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844472  Sterimol/B1: 2.52058  Sterimol/B2: 2.83555  Sterimol/B3: 3.64999
  Sterimol/B4: 7.50068  Sterimol/L: 12.7528 
 
 Surface and Volume Properties
  Accessible surface: 467.95  Positive charged surface: 374.518  Negative charged surface: 93.4314  Volume: 247.875
  Hydrophobic surface: 382.512  Hydrophilic surface: 85.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02517236
NCID-ZINC06017843